1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea

C34H39FN8O5 — CID 71667156

IUPAC1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea
SMILESCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CC6CCC(C5)O6)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C34H39FN8O5/c1-34(2)18-41(3)31(44)28-29(39-32(40-30(28)48-34)43-16-23-8-9-24(17-43)47-23)19-4-10-26(25(35)12-19)38-33(45)37-20-5-11-27(36-13-20)42-14-21-6-7-22(15-42)46-21/h4-5,10-13,21-24H,6-9,14-18H2,1-3H3,(H2,37,38,45)
InChIKeyBWJDUKJFYFDLAD-UHFFFAOYSA-N
MW658.74 g/mol
LogP4.30
Rot. Bonds5

About 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea

1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea (PubChem CID 71667156) has the molecular formula C34H39FN8O5 and a molecular weight of 658.74 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea
PubChem CID71667156
Molecular FormulaC34H39FN8O5
Molecular Weight658.74 g/mol
Exact Mass658.30
IUPAC Name1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea
SMILESCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CC6CCC(C5)O6)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C34H39FN8O5/c1-34(2)18-41(3)31(44)28-29(39-32(40-30(28)48-34)43-16-23-8-9-24(17-43)47-23)19-4-10-26(25(35)12-19)38-33(45)37-20-5-11-27(36-13-20)42-14-21-6-7-22(15-42)46-21/h4-5,10-13,21-24H,6-9,14-18H2,1-3H3,(H2,37,38,45)
InChIKeyBWJDUKJFYFDLAD-UHFFFAOYSA-N
XLogP4.30
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.74
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 71666441
1-[2-fluoro-4-[6,8,8-trimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 71667588
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 71666733
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-(1,2-oxazol-3-yl)urea
CID 71665982
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]urea
CID 71668036
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
CID 71666280
1-[2-fluoro-4-[6,8,8-trimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 71667453
1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea
CID 123653674
2-hydroxyethyl N-[4-[6-ethyl-8-[[5-[[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamoylamino]-2-methyl-3-pyridinyl]methyl]-8-methyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]carbamate
CID 123390243
1-[4-[6-[[2-[[(2S)-1-ethenylpyrrolidin-2-yl]methyl]phenyl]methyl]-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-ethylurea
CID 151272271
1-ethyl-3-[4-[6-ethyl-8,8-dimethyl-2-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-5-oxo-7,9-dihydropyrimido[4,5-b][1,5]oxazocin-4-yl]phenyl]urea
CID 123907790
1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea
CID 123629782

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea (CID 71667156) is 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea is CN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CC6CCC(C5)O6)nc4)c(F)c3)c2C1=O.
What is the InChIKey of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea?
The InChIKey is BWJDUKJFYFDLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8O5/c1-34(2)18-41(3)31(44)28-29(39-32(40-30(28)48-34)43-16-23-8-9-24(17-43)47-23)19-4-10-26(25(35)12-19)38-33(45)37-20-5-11-27(36-13-20)42-14-21-6-7-22(15-42)46-21/h4-5,10-13,21-24H,6-9,14-18H2,1-3H3,(H2,37,38,45).
What are the key properties of 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea?
1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea has a molecular weight of 658.74 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6,8,8-trimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]urea is sourced from PubChem (CID 71667156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).